ACCESSION: MSBNK-Eawag-EA015105
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 151
CH$NAME: Trinexapac-ethyl
CH$NAME: 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H16O5
CH$EXACT_MASS: 252.0992
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11-
CH$LINK: CAS
95266-40-3
CH$LINK: PUBCHEM
CID:92421
CH$LINK: INCHIKEY
RVKCCVTVZORVGD-QXMHVHEDSA-N
CH$LINK: CHEMSPIDER
83439
CH$LINK: COMPTOX
DTXSID9032535
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1073
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-7900000000-860652d3335aab236d76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9971 C3HO2+ 1 68.9971 -0.23
69.0335 C4H5O+ 1 69.0335 -0.16
71.0126 C3H3O2+ 1 71.0128 -1.77
81.0334 C5H5O+ 1 81.0335 -0.88
83.0491 C5H7O+ 1 83.0491 -0.14
85.0284 C4H5O2+ 1 85.0284 -0.66
95.0126 C5H3O2+ 1 95.0128 -1.32
97.0282 C5H5O2+ 1 97.0284 -1.71
99.0081 C4H3O3+ 1 99.0077 4.44
105.0697 C8H9+ 1 105.0699 -1.68
107.0494 C7H7O+ 1 107.0491 2.14
109.0284 C6H5O2+ 1 109.0284 0.13
109.0647 C7H9O+ 1 109.0648 -1.02
111.044 C6H7O2+ 1 111.0441 -0.5
113.0235 C5H5O3+ 1 113.0233 1.77
121.0285 C7H5O2+ 1 121.0284 0.94
121.0399 C6H5N2O+ 1 121.0396 1.91
123.0077 C6H3O3+ 1 123.0077 0.48
123.0438 C7H7O2+ 1 123.0441 -2.16
133.0651 C9H9O+ 1 133.0648 1.94
137.0233 C7H5O3+ 1 137.0233 -0.44
137.06 C8H9O2+ 1 137.0597 1.85
139.0389 C7H7O3+ 1 139.039 -0.29
141.0178 C6H5O4+ 1 141.0182 -3.01
151.0756 C9H11O2+ 1 151.0754 1.75
155.0337 C7H7O4+ 1 155.0339 -1.45
161.0594 C10H9O2+ 1 161.0597 -2.02
165.0183 C8H5O4+ 1 165.0182 0.33
179.0703 C10H11O3+ 1 179.0703 0.16
183.0288 C8H7O5+ 1 183.0288 0.06
185.0809 C9H13O4+ 1 185.0808 0.57
207.0659 C11H11O4+ 1 207.0652 3.31
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
68.9971 52158.9 110
69.0335 471879.4 999
71.0126 2735.6 5
81.0334 7807.1 16
83.0491 8640.5 18
85.0284 22931.2 48
95.0126 6532.6 13
97.0282 4603.1 9
99.0081 2932 6
105.0697 6998.9 14
107.0494 5613.7 11
109.0284 20666.3 43
109.0647 2992.3 6
111.044 97884.9 207
113.0235 12247.2 25
121.0285 4844.8 10
121.0399 4156 8
123.0077 22261.6 47
123.0438 4869.9 10
133.0651 9938.5 21
137.0233 124442 263
137.06 9661.3 20
139.0389 107676.5 227
141.0178 4773.8 10
151.0756 13106.8 27
155.0337 26658.4 56
161.0594 6802.1 14
165.0183 95566.9 202
179.0703 48600.1 102
183.0288 22608.1 47
185.0809 9383.7 19
207.0659 16521.5 34
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